cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol

C12H18F2N2O2 — CID 125453031

IUPACcis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol
SMILESC[C@H]1CCC[C@@](O)(Cc2nc(C(C)(F)F)no2)C1
InChIInChI=1S/C12H18F2N2O2/c1-8-4-3-5-12(17,6-8)7-9-15-10(16-18-9)11(2,13)14/h8,17H,3-7H2,1-2H3/t8-,12-/m0/s1
InChIKeyKMKOJGQOHKVMEJ-UFBFGSQYSA-N
MW260.28 g/mol
LogP2.66
Rot. Bonds3

About cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol

cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol (PubChem CID 125453031) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol
PubChem CID125453031
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Namecis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol
SMILESC[C@H]1CCC[C@@](O)(Cc2nc(C(C)(F)F)no2)C1
InChIInChI=1S/C12H18F2N2O2/c1-8-4-3-5-12(17,6-8)7-9-15-10(16-18-9)11(2,13)14/h8,17H,3-7H2,1-2H3/t8-,12-/m0/s1
InChIKeyKMKOJGQOHKVMEJ-UFBFGSQYSA-N
XLogP2.66
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol with MolForge

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Related Compounds

1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 125452162
tert-butyl N-[(1R,3S)-3-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxycyclohexyl]carbamate
CID 125452939
trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 125454487
trans-(3S,5S)-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 125452075
(1S,3R,4R)-3,4-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-ol
CID 125451855
tert-butyl (3R)-3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 125451368
tert-butyl N-[(1R,3R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-hydroxycyclohexyl]carbamate
CID 125454983
3-methyl-1-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 107911680
3-(1,1-difluoroethyl)-5-(oxolan-3-yloxymethyl)-1,2,4-oxadiazole
CID 167782621
cis-(1S,3S)-1-(aminomethyl)-3-methylcyclohexan-1-ol
CID 25015095
1-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 116780819
tert-butyl N-[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxycyclohexyl]carbamate
CID 125453081

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol (CID 125453031) is cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol is C[C@H]1CCC[C@@](O)(Cc2nc(C(C)(F)F)no2)C1.
What is the InChIKey of cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is KMKOJGQOHKVMEJ-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-8-4-3-5-12(17,6-8)7-9-15-10(16-18-9)11(2,13)14/h8,17H,3-7H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol?
cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 260.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 125453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).